SeMPI 2.0

Cluster scaffolds:

OH OH OH O

1

O * O * O * O HO

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
tetronasin 0 0.64 0.48 0.73 0.8 6-Ring:1/1 * 5-Ring:2/1 MIBiG Source CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@H]3CCC[C@@H](C)[C@@H]3[C@H](C)/C(O)=C3/C(=O)COC3=O)CO)O2)O1 view tetronasin O OH O O O OH O O
salinomycin 1 0.62 0.53 0.67 0.67 6-Ring:3/1 * 5-Ring:1/1 MIBiG Source CC[C@@H](C(=O)O)C1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(C=C[C@@H](O)[C@@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 view salinomycin O OH HO O O HO OH O O O O
FK520 2 0.61 0.52 0.67 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC view FK520 O O OH O O N O O OH O OH O O H H
FK506 3 0.61 0.51 0.67 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source C=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC view FK506 O O OH O O N O O OH O OH O O H H
JBIR-100 4 0.61 0.53 0.66 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source C/C1=C/C(C)C(O)C(C)C/C(C)=C\C=C/CC(C(C)C(O)C(C)C2(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O2)OC(=O)\C(C)=C/1 view JBIR-100 HO OH HO O O O OH O O O
halstoctacosanolide 5 0.61 0.52 0.66 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source CCC(O)C(C)C(O)CC(O)C(O)/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C(=O)/C=C(/C)C(=O)O1)O2 view halstoctacosanolide OH OH OH OH HO O OH OH O O O O
meridamycin 6 0.61 0.54 0.64 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source CC/C1=C/C[C@@H](/C(C)=C/[C@@H](C)[C@@H](C)O)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\[C@@H](C)CC(C)[C@@H]1O view meridamycin OH O O N O O OH O HO HO HO OH OH H
maklamicin 7 0.6 0.49 0.67 0.67 6-Ring:0/1 * 5-Ring:1/1 MIBiG Source C[C@H]1CC[C@@H]2[C@H](C=C[C@H]3[C@H](C)/C=C\C[C@]4(C)C=C(CO)[C@H](C[C@@H](C)O)C[C@]45OC(=O)/C(=C(\O)[C@@]23C)C5=O)C1 view maklamicin OH OH O O OH O H H H
nemadectin 8 0.6 0.5 0.63 0.8 6-Ring:2/1 * 5-Ring:1/1 MIBiG Source CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@H]([C@@H]1O)[C@@]42O)OC1(C3)C[C@H](O)[C@H](C)[C@@H](/C(C)=C/C(C)C)O1 view nemadectin O O O HO HO O OH O H H H H
Sorangicin A 9 0.6 0.52 0.62 0.8 6-Ring:2/1 * 5-Ring:1/1 MIBiG Source C/C(=C\C(C)CCCCC(=O)O)[C@@H]1O[C@@H]2C=CC1OC(=O)/C=C\C=C/C=C\[C@H]1OC3C[C@@H]1O[C@@H](/C=C\CC1O[C@H](C[C@H](O)C1C)[C@@H](O)[C@@H](O)/C=C\CC/C=C\C2)C3C view Sorangicin A O OH O O O O O O HO HO HO H H H H H H H H
Spirangien A1 10 0.58 0.5 0.67 0.5 6-Ring:2/1 * 5-Ring:0/1 MIBiG Source C/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)[C@@H](C)C[C@@H]2O view Spirangien A1 OH O O O OH O HO O OH
laidlomycin 11 0.58 0.48 0.66 0.57 6-Ring:2/1 * 5-Ring:3/1 MIBiG Source CCC(=O)OC(C(C)C(=O)O)C(C)C1OC2(CCC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)O2)CC(O)C1C view laidlomycin O O O HO O O O HO OH O O OH
oligomycin 12 0.58 0.51 0.65 0.5 6-Ring:2/1 * 5-Ring:0/1 MIBiG Source CC[C@@H]1/C=C\C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C view oligomycin HO HO O HO O OH O O O OH O H H H
tautomycin 13 0.58 0.53 0.63 0.5 6-Ring:2/1 * 5-Ring:0/1 MIBiG Source CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C view tautomycin O OH O OH O O O O O HO O O O
nanchangmycin 14 0.57 0.48 0.63 0.57 6-Ring:3/1 * 5-Ring:2/1 MIBiG Source CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@H]1C view nanchangmycin O O OH O O OH O O O O O OH OH O
concanamycin A 15 0.57 0.5 0.6 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@@H]2OC)C[C@@H](O)[C@@H]1C view concanamycin A O OH OH O O O OH OH O OH
Bafilomycin B1 16 0.57 0.49 0.6 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O view Bafilomycin B1 O HO O OH HO OH O O O
rimocidin 17 0.56 0.5 0.58 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source CCC[C@@H]1C/C=C\C=C/C=C\C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(=O)O view rimocidin O O OH H2N OH O OH OH O OH O O HO O HO H
rapamycin 18 0.56 0.5 0.58 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C view rapamycin O OH O O O N O O OH O O OH O O H H
tartrolon 19 0.56 0.49 0.58 0.67 6-Ring:1/1 * 5-Ring:0/1 MIBiG Source CC1CC/C=C\CCCCC(O)CC(=O)C(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(C[C@@H](CC[C@H]1C)C(C)C(=O)CC(O)CC/C=C\C=C/CCC(C)OC(=O)C3O2)O4.[Na+] view tartrolon HO O O O B- O O O O OH O O O O Na+ H H
clavaric acid 20 0.54 0.53 0.69 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3 view clavaric acid HO OH O O HO O OH O H
macrobrevin 21 0.54 0.53 0.68 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CCC(C)C(O)/C=C/C(C)=C/C=C/C(C)CC(C)C1CC(O)C(C)/C=C\C=C/C(C)C/C=C(/C)C(O)/C=C\CC(O)C(C)/C=C\C(=O)O1 view macrobrevin OH OH HO OH O O
reveromycin 22 0.53 0.48 0.58 0.5 6-Ring:2/1 * 5-Ring:0/1 MIBiG Source CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)C(C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O view reveromycin O O O HO OH O HO O O O OH
cremimycin 23 0.52 0.52 0.66 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CCCCCCC1CC(=O)CCCC(O)CC(=O)C2=C(O)C(OC3CC(OC)C(O)C(C)O3)CC2/C=C(C)\C=C/C=C\C(=O)N1 view cremimycin O OH O OH O O HO O O NH
Etnangien 24 0.52 0.52 0.65 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source COC1C(C)C(O)CC(=O)OC(C(C)C(O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)CCC(=O)O)CC(O)CCCC(O)C/C=C\C=C/CC(C)C(O)C1C view Etnangien O OH O O OH OH O HO HO OH OH
FD-891 25 0.51 0.51 0.63 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CCC(C)[C@@H]1C/C=C\C=C/CC(O)C2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 view FD-891 O OH OH HO O HO O O H
tetrocarcin A 26 0.5 0.48 0.65 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)OC4(CC(C=O)=C[C@H](O)[C@H]4/C=C\2C)C3=O)C[C@]1(C)[N+](=O)[O-] view tetrocarcin A O O NH O O OH O OH O O HO O N+ O O- H H H H
ansatrienin (mycotrienin) 27 0.5 0.5 0.63 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source COC1/C=C\C=C/C=C\CC(OC(=O)[C@@H](C)NC(=O)C2CCCCC2)C(C)C(O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O view ansatrienin (mycotrienin) O O O NH O HO O NH O O
8,9-dihydro-LTM 28 0.5 0.49 0.63 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\CC[C@@H]1C view 8,9-dihydro-LTM O OH O NH O O O
8,9-dihydro-8S-hydroxy-LTM 29 0.5 0.51 0.62 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\[C@@H](O)C[C@@H]1C view 8,9-dihydro-8S-hydroxy-LTM O OH O NH O O O OH
helvolic acid 30 0.5 0.5 0.62 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@]2(C)C(=O)[C@@H](OC(C)=O)[C@H]2[C@H](C)C(=O)C=C[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)O view helvolic acid O O O O O O O HO H H H
enacyloxin 31 0.5 0.51 0.61 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CC/C=C/[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)C(O)C(O)[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O view enacyloxin O NH2 O Cl OH O OH OH Cl O O O OH OH
alpha-lipomycin 32 0.5 0.54 0.59 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)C(CCC(=O)O)N(C)C1=O)=C\C(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C view alpha-lipomycin O OH O OH N O O OH OH O
8,9-dihydro-9R-hydroxy-LTM 33 0.49 0.49 0.62 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C[C@@H](O)[C@@H]1C view 8,9-dihydro-9R-hydroxy-LTM O OH O NH O O O HO
heronamide B 34 0.49 0.48 0.62 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CCC/C=C/C=C/C[C@@H]1C[C@@H]2/C=C\C(C)=C/[C@@H]3C=C[C@H](O)[C@H](O)[C@H]3/C(C)=C\C=C/[C@H]2C(=O)N1 view heronamide B HO OH O NH H H H H
Borrelidin 35 0.49 0.49 0.61 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C\C=C(\C#N)[C@H](O)[C@@H](C)C[C@H](C)C1 view Borrelidin OH O O O HO N OH
mycolactone 36 0.49 0.52 0.59 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C/C1=C/C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)[C@@H](C)C1 view mycolactone OH OH O O O O OH OH OH
tautomycetin 37 0.49 0.53 0.58 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
tautomycetin 38 0.49 0.53 0.58 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C=C/C(=C/C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C(C)OC(=O)CC(O)C1=C(C)C(=O)OC1=O)CC view tautomycetin O OH O HO O O OH O O O
heronamide A 39 0.48 0.48 0.61 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CCC/C=C/C=C/C[C@@H]1C[C@H](O)C2[C@@H]3/C(C)=C\[C@@H]4C=C[C@H](O)[C@H](O)[C@H]4/C(C)=C\C=C/[C@H]3C(=O)N21 view heronamide A OH OH OH O N H H H H
Dorrigocin B 40 0.48 0.5 0.58 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin B O O HO OH OH O O NH O
myxovirescin 41 0.48 0.5 0.58 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C\C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O view myxovirescin O O O O OH OH OH NH O
bacillaene 42 0.48 0.52 0.57 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C/C(=C/C=C/C=C/C(C)C(=O)O)NC(=O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(=O)C(O)CC(C)C view bacillaene O OH NH O OH NH O OH
Kalimantacin A 43 0.47 0.5 0.56 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C=C(CCC=CC=CCC(C)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O)CC(C)CC(C)=CC(=O)O view Kalimantacin A O OH NH O O NH2 O O OH
thailandamide A 44 0.47 0.51 0.55 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide A O OH O NH O HO OH O OH
thailandamide B 45 0.47 0.51 0.55 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C\C=C(C)\C=C\[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide B O OH O NH O HO HO O OH
corallopyronin 46 0.46 0.49 0.56 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source C/C=C/C/C=C(\C)C(O)CC/C(C)=C/C=C(C)/C(O)=C1/C(=O)C=C([C@H](C)CC/C=C/NC(=O)OC)OC1=O view corallopyronin OH OH O NH O O O O
Dorrigocin A 47 0.46 0.5 0.55 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin A O O HO OH OH O O NH O
13-epi-Dorrigocin A 48 0.46 0.5 0.55 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view 13-epi-Dorrigocin A O O HO OH OH O O NH O
astaxanthin 49 0.45 0.49 0.53 0.0 6-Ring:0/1 * 5-Ring:0/1 MIBiG Source CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)C1=O view astaxanthin O HO OH O

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